OpenRaiser/Intern-Atlas huggingface dataset:
Enhancing Generative Molecular Design via Uncertainty-guided Fine-tuning of Variational Autoencoders
Venue: arXiv cs.LG 2024
Year: 2024

In recent years, deep generative models have been successfully adopted for various molecular design tasks, particularly in the life and material sciences. A critical challenge for pre-trained generative molecular design (GMD) models is to fine-tune them to be better suited for downstream design tasks aimed at optimizing specific molecular properties. However, redesigning and training an existing effective generative model from scratch for each new design task is impractical. Furthermore, the black-box nature of typical downstream tasks$\unicode{x2013}$such as property prediction$\unicode{x2013}$makes it nontrivial to optimize the generative model in a task-specific manner. In this work, we propose a novel approach for a model uncertainty-guided fine-tuning of a pre-trained variational autoencoder (VAE)-based GMD model through performance feedback in an active learning setting. The main idea is to quantify model uncertainty in the generative model, which is made efficient by working within a low-dimensional active subspace of the high-dimensional VAE parameters explaining most of the variability in the model's output. The inclusion of model uncertainty expands the space of viable molecules through decoder diversity. We then explore the resulting model uncertainty class via black-box optimization made tractable by low-dimensionality of the active subspace. This enables us to identify and leverage a diverse set of high-performing models to generate enhanced molecules. Empirical results across six target molecular properties, using multiple VAE-based generative models, demonstrate that our uncertainty-guided fine-tuning approach consistently outperforms the original pre-trained models.
DAFNet: Dynamic Auxiliary Fusion for Sequential Model Editing in Large Language Models
Venue: arXiv cs.CL 2024
Year: 2024

Recently, while large language models (LLMs) have demonstrated impressive results, they still suffer from hallucination, i.e., the generation of false information. Model editing is the task of fixing factual mistakes in LLMs; yet, most previous works treat it as a one-time task, paying little attention to ever-emerging mistakes generated by LLMs. We address the task of sequential model editing (SME) that aims to rectify mistakes continuously. A Dynamic Auxiliary Fusion Network (DAFNet) is designed to enhance the semantic interaction among the factual knowledge within the entire sequence, preventing catastrophic forgetting during the editing process of multiple knowledge triples. Specifically, (1) for semantic fusion within a relation triple, we aggregate the intra-editing attention flow into auto-regressive self-attention with token-level granularity in LLMs. We further leverage multi-layer diagonal inter-editing attention flow to update the weighted representations of the entire sequence-level granularity. (2) Considering that auxiliary parameters are required to store the knowledge for sequential editing, we construct a new dataset named \textbf{DAFSet}, fulfilling recent, popular, long-tail and robust properties to enhance the generality of sequential editing. Experiments show DAFNet significantly outperforms strong baselines in single-turn and sequential editing. The usage of DAFSet also consistently improves the performance of other auxiliary network-based methods in various scenarios
Masked Language Modeling Becomes Conditional Density Estimation for Tabular Data Synthesis
Venue: arXiv cs.LG 2024
Year: 2024

In this paper, our goal is to generate synthetic data for heterogeneous (mixed-type) tabular datasets with high machine learning utility (MLu). Since the MLu performance depends on accurately approximating the conditional distributions, we focus on devising a synthetic data generation method based on conditional distribution estimation. We introduce MaCoDE by redefining the consecutive multi-class classification task of Masked Language Modeling (MLM) as histogram-based non-parametric conditional density estimation. Our approach enables the estimation of conditional densities across arbitrary combinations of target and conditional variables. We bridge the theoretical gap between distributional learning and MLM by demonstrating that minimizing the orderless multi-class classification loss leads to minimizing the total variation distance between conditional distributions. To validate our proposed model, we evaluate its performance in synthetic data generation across 10 real-world datasets, demonstrating its ability to adjust data privacy levels easily without re-training. Additionally, since masked input tokens in MLM are analogous to missing data, we further assess its effectiveness in handling training datasets with missing values, including multiple imputations of the missing entries.
EPIDetect: Video-based convulsive seizure detection in chronic epilepsy mouse model for anti-epilepsy drug screening
Venue: arXiv cs.CV 2024
Year: 2024

In the preclinical translational studies, drug candidates with remarkable anti-epileptic efficacy demonstrate long-term suppression of spontaneous recurrent seizures (SRSs), particularly convulsive seizures (CSs), in mouse models of chronic epilepsy. However, the current methods for monitoring CSs have limitations in terms of invasiveness, specific laboratory settings, high cost, and complex operation, which hinder drug screening efforts. In this study, a camera-based system for automated detection of CSs in chronically epileptic mice is first established to screen potential anti-epilepsy drugs.
Superfast Selection for Decision Tree Algorithms
Venue: arXiv cs.LG 2024
Year: 2024

We present a novel and systematic method, called Superfast Selection, for selecting the "optimal split" for decision tree and feature selection algorithms over tabular data. The method speeds up split selection on a single feature by lowering the time complexity, from O(MN) (using the standard selection methods) to O(M), where M represents the number of input examples and N the number of unique values. Additionally, the need for pre-encoding, such as one-hot or integer encoding, for feature value heterogeneity is eliminated. To demonstrate the efficiency of Superfast Selection, we empower the CART algorithm by integrating Superfast Selection into it, creating what we call Ultrafast Decision Tree (UDT). This enhancement enables UDT to complete the training process with a time complexity O(KM$^2$) (K is the number of features). Additionally, the Training Only Once Tuning enables UDT to avoid the repetitive training process required to find the optimal hyper-parameter. Experiments show that the UDT can finish a single training on KDD99-10% dataset (494K examples with 41 features) within 1 second and tuning with 214.8 sets of hyper-parameters within 0.25 second on a laptop.
Query Provenance Analysis: Efficient and Robust Defense against Query-based Black-box Attacks
Venue: arXiv cs.CR 2024
Year: 2024

Query-based black-box attacks have emerged as a significant threat to machine learning systems, where adversaries can manipulate the input queries to generate adversarial examples that can cause misclassification of the model. To counter these attacks, researchers have proposed Stateful Defense Models (SDMs) for detecting adversarial query sequences and rejecting queries that are "similar" to the history queries. Existing state-of-the-art (SOTA) SDMs (e.g., BlackLight and PIHA) have shown great effectiveness in defending against these attacks. However, recent studies have shown that they are vulnerable to Oracle-guided Adaptive Rejection Sampling (OARS) attacks, which is a stronger adaptive attack strategy. It can be easily integrated with existing attack algorithms to evade the SDMs by generating queries with fine-tuned direction and step size of perturbations utilizing the leaked decision information from the SDMs. In this paper, we propose a novel approach, Query Provenance Analysis (QPA), for more robust and efficient SDMs. QPA encapsulates the historical relationships among queries as the sequence feature to capture the fundamental difference between benign and adversarial query sequences. To utilize the query provenance, we propose an efficient query provenance analysis algorithm with dynamic management. We evaluate QPA compared with two baselines, BlackLight and PIHA, on four widely used datasets with six query-based black-box attack algorithms. The results show that QPA outperforms the baselines in terms of defense effectiveness and efficiency on both non-adaptive and adaptive attacks. Specifically, QPA reduces the Attack Success Rate (ASR) of OARS to 4.08%, comparing to 77.63% and 87.72% for BlackLight and PIHA, respectively. Moreover, QPA also achieves 7.67x and 2.25x higher throughput than BlackLight and PIHA.
Passage-specific Prompt Tuning for Passage Reranking in Question Answering with Large Language Models
Venue: arXiv cs.CL 2024
Year: 2024

Effective passage retrieval and reranking methods have been widely utilized to identify suitable candidates in open-domain question answering tasks, recent studies have resorted to LLMs for reranking the retrieved passages by the log-likelihood of the question conditioned on each passage. Although these methods have demonstrated promising results, the performance is notably sensitive to the human-written prompt (or hard prompt), and fine-tuning LLMs can be computationally intensive and time-consuming. Furthermore, this approach limits the leverage of question-passage relevance pairs and passage-specific knowledge to enhance the ranking capabilities of LLMs. In this paper, we propose passage-specific prompt tuning for reranking in open-domain question answering (PSPT): a parameter-efficient method that fine-tunes learnable passage-specific soft prompts, incorporating passage-specific knowledge from a limited set of question-passage relevance pairs. The method involves ranking retrieved passages based on the log-likelihood of the model generating the question conditioned on each passage and the learned soft prompt. We conducted extensive experiments utilizing the Llama-2-chat-7B model across three publicly available open-domain question answering datasets and the results demonstrate the effectiveness of the proposed approach.
An Overview of Quantum Software Engineering in Latin America
Venue: arXiv cs.SE 2024
Year: 2024

Quantum computing represents a revolutionary computational paradigm with the potential to address challenges beyond classical computers' capabilities. The development of robust quantum software is indispensable to unlock the full potential of quantum computing. Like classical software, quantum software is expected to be complex and extensive, needing the establishment of a specialized field known as Quantum Software Engineering. Recognizing the regional focus on Latin America within this special issue, we have boarded on an in-depth inquiry encompassing a systematic mapping study of existing literature and a comprehensive survey of experts in the field. This rigorous research effort aims to illuminate the current landscape of Quantum Software Engineering initiatives undertaken by universities, research institutes, and companies across Latin America. This exhaustive study aims to provide information on the progress, challenges, and opportunities in Quantum Software Engineering in the Latin American context. By promoting a more in-depth understanding of cutting-edge developments in this burgeoning field, our research aims to serve as a potential stimulus to initiate pioneering initiatives and encourage collaborative efforts among Latin American researchers.
MASA: Motion-aware Masked Autoencoder with Semantic Alignment for Sign Language Recognition
Venue: arXiv cs.CV 2024
Year: 2024

Sign language recognition (SLR) has long been plagued by insufficient model representation capabilities. Although current pre-training approaches have alleviated this dilemma to some extent and yielded promising performance by employing various pretext tasks on sign pose data, these methods still suffer from two primary limitations: 1) Explicit motion information is usually disregarded in previous pretext tasks, leading to partial information loss and limited representation capability. 2) Previous methods focus on the local context of a sign pose sequence, without incorporating the guidance of the global meaning of lexical signs. To this end, we propose a Motion-Aware masked autoencoder with Semantic Alignment (MASA) that integrates rich motion cues and global semantic information in a self-supervised learning paradigm for SLR. Our framework contains two crucial components, i.e., a motion-aware masked autoencoder (MA) and a momentum semantic alignment module (SA). Specifically, in MA, we introduce an autoencoder architecture with a motion-aware masked strategy to reconstruct motion residuals of masked frames, thereby explicitly exploring dynamic motion cues among sign pose sequences. Moreover, in SA, we embed our framework with global semantic awareness by aligning the embeddings of different augmented samples from the input sequence in the shared latent space. In this way, our framework can simultaneously learn local motion cues and global semantic features for comprehensive sign language representation. Furthermore, we conduct extensive experiments to validate the effectiveness of our method, achieving new state-of-the-art performance on four public benchmarks.
Investigating and unmasking feature-level vulnerabilities of CNNs to adversarial perturbations
Venue: arXiv cs.CV 2024
Year: 2024

This study explores the impact of adversarial perturbations on Convolutional Neural Networks (CNNs) with the aim of enhancing the understanding of their underlying mechanisms. Despite numerous defense methods proposed in the literature, there is still an incomplete understanding of this phenomenon. Instead of treating the entire model as vulnerable, we propose that specific feature maps learned during training contribute to the overall vulnerability. To investigate how the hidden representations learned by a CNN affect its vulnerability, we introduce the Adversarial Intervention framework. Experiments were conducted on models trained on three well-known computer vision datasets, subjecting them to attacks of different nature. Our focus centers on the effects that adversarial perturbations to a model's initial layer have on the overall behavior of the model. Empirical results revealed compelling insights: a) perturbing selected channel combinations in shallow layers causes significant disruptions; b) the channel combinations most responsible for the disruptions are common among different types of attacks; c) despite shared vulnerable combinations of channels, different attacks affect hidden representations with varying magnitudes; d) there exists a positive correlation between a kernel's magnitude and its vulnerability. In conclusion, this work introduces a novel framework to study the vulnerability of a CNN model to adversarial perturbations, revealing insights that contribute to a deeper understanding of the phenomenon. The identified properties pave the way for the development of efficient ad-hoc defense mechanisms in future applications.
Enhancing Counterfactual Image Generation Using Mahalanobis Distance with Distribution Preferences in Feature Space
Venue: arXiv cs.LG 2024
Year: 2024

In the realm of Artificial Intelligence (AI), the importance of Explainable Artificial Intelligence (XAI) is increasingly recognized, particularly as AI models become more integral to our lives. One notable single-instance XAI approach is counterfactual explanation, which aids users in comprehending a model's decisions and offers guidance on altering these decisions. Specifically in the context of image classification models, effective image counterfactual explanations can significantly enhance user understanding. This paper introduces a novel method for computing feature importance within the feature space of a black-box model. By employing information fusion techniques, our method maximizes the use of data to address feature counterfactual explanations in the feature space. Subsequently, we utilize an image generation model to transform these feature counterfactual explanations into image counterfactual explanations. Our experiments demonstrate that the counterfactual explanations generated by our method closely resemble the original images in both pixel and feature spaces. Additionally, our method outperforms established baselines, achieving impressive experimental results.
Unveiling the Lexical Sensitivity of LLMs: Combinatorial Optimization for Prompt Enhancement
Venue: arXiv cs.CL 2024
Year: 2024

Large language models (LLMs) demonstrate exceptional instruct-following ability to complete various downstream tasks. Although this impressive ability makes LLMs flexible task solvers, their performance in solving tasks also heavily relies on instructions. In this paper, we reveal that LLMs are over-sensitive to lexical variations in task instructions, even when the variations are imperceptible to humans. By providing models with neighborhood instructions, which are closely situated in the latent representation space and differ by only one semantically similar word, the performance on downstream tasks can be vastly different. Following this property, we propose a black-box Combinatorial Optimization framework for Prompt Lexical Enhancement (COPLE). COPLE performs iterative lexical optimization according to the feedback from a batch of proxy tasks, using a search strategy related to word influence. Experiments show that even widely-used human-crafted prompts for current benchmarks suffer from the lexical sensitivity of models, and COPLE recovers the declined model ability in both instruct-following and solving downstream tasks.
Improving code-mixed hate detection by native sample mixing: A case study for Hindi-English code-mixed scenario
Venue: arXiv cs.CL 2024
Year: 2024

Hate detection has long been a challenging task for the NLP community. The task becomes complex in a code-mixed environment because the models must understand the context and the hate expressed through language alteration. Compared to the monolingual setup, we see much less work on code-mixed hate as large-scale annotated hate corpora are unavailable for the study. To overcome this bottleneck, we propose using native language hate samples (native language samples/ native samples hereafter). We hypothesise that in the era of multilingual language models (MLMs), hate in code-mixed settings can be detected by majorly relying on the native language samples. Even though the NLP literature reports the effectiveness of MLMs on hate detection in many cross-lingual settings, their extensive evaluation in a code-mixed scenario is yet to be done. This paper attempts to fill this gap through rigorous empirical experiments. We considered the Hindi-English code-mixed setup as a case study as we have the linguistic expertise for the same. Some of the interesting observations we got are: (i) adding native hate samples in the code-mixed training set, even in small quantity, improved the performance of MLMs for code-mixed hate detection, (ii) MLMs trained with native samples alone observed to be detecting code-mixed hate to a large extent, (iii) the visualisation of attention scores revealed that, when native samples were included in training, MLMs could better focus on the hate emitting words in the code-mixed context, and (iv) finally, when hate is subjective or sarcastic, naively mixing native samples doesn't help much to detect code-mixed hate. We will release the data and code repository to reproduce the reported results.
CoMoFusion: Fast and High-quality Fusion of Infrared and Visible Image with Consistency Model
Venue: arXiv cs.CV 2024
Year: 2024

Generative models are widely utilized to model the distribution of fused images in the field of infrared and visible image fusion. However, current generative models based fusion methods often suffer from unstable training and slow inference speed. To tackle this problem, a novel fusion method based on consistency model is proposed, termed as CoMoFusion, which can generate the high-quality images and achieve fast image inference speed. In specific, the consistency model is used to construct multi-modal joint features in the latent space with the forward and reverse process. Then, the infrared and visible features extracted by the trained consistency model are fed into fusion module to generate the final fused image. In order to enhance the texture and salient information of fused images, a novel loss based on pixel value selection is also designed. Extensive experiments on public datasets illustrate that our method obtains the SOTA fusion performance compared with the existing fusion methods.
Reinforcement Learning for Sociohydrology
Venue: arXiv cs.LG 2024
Year: 2024

In this study, we discuss how reinforcement learning (RL) provides an effective and efficient framework for solving sociohydrology problems. The efficacy of RL for these types of problems is evident because of its ability to update policies in an iterative manner - something that is also foundational to sociohydrology, where we are interested in representing the co-evolution of human-water interactions. We present a simple case study to demonstrate the implementation of RL in a problem of runoff reduction through management decisions related to changes in land-use land-cover (LULC). We then discuss the benefits of RL for these types of problems and share our perspectives on the future research directions in this area.
Visual-RolePlay: Universal Jailbreak Attack on MultiModal Large Language Models via Role-playing Image Character
Venue: arXiv cs.CR 2024
Year: 2024

With the advent and widespread deployment of Multimodal Large Language Models (MLLMs), ensuring their safety has become increasingly critical. To achieve this objective, it requires us to proactively discover the vulnerability of MLLMs by exploring the attack methods. Thus, structure-based jailbreak attacks, where harmful semantic content is embedded within images, have been proposed to mislead the models. However, previous structure-based jailbreak methods mainly focus on transforming the format of malicious queries, such as converting harmful content into images through typography, which lacks sufficient jailbreak effectiveness and generalizability. To address these limitations, we first introduce the concept of "Role-play" into MLLM jailbreak attacks and propose a novel and effective method called Visual Role-play (VRP). Specifically, VRP leverages Large Language Models to generate detailed descriptions of high-risk characters and create corresponding images based on the descriptions. When paired with benign role-play instruction texts, these high-risk character images effectively mislead MLLMs into generating malicious responses by enacting characters with negative attributes. We further extend our VRP method into a universal setup to demonstrate its generalizability. Extensive experiments on popular benchmarks show that VRP outperforms the strongest baseline, Query relevant and FigStep, by an average Attack Success Rate (ASR) margin of 14.3% across all models.